4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide

C18H15N5O5 — CID 55877741

IUPAC4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O5/c1-12(13-3-2-4-15(9-13)22(25)26)20-18(24)14-5-6-16(17(10-14)23(27)28)21-8-7-19-11-21/h2-12H,1H3,(H,20,24)
InChIKeyOKLCIZOUXRRJQQ-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.18
Rot. Bonds6

About 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide

4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide (PubChem CID 55877741) has the molecular formula C18H15N5O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
PubChem CID55877741
Molecular FormulaC18H15N5O5
Molecular Weight381.35 g/mol
Exact Mass381.11
IUPAC Name4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O5/c1-12(13-3-2-4-15(9-13)22(25)26)20-18(24)14-5-6-16(17(10-14)23(27)28)21-8-7-19-11-21/h2-12H,1H3,(H,20,24)
InChIKeyOKLCIZOUXRRJQQ-UHFFFAOYSA-N
XLogP3.18
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide
CID 55785915
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide?
The IUPAC name of 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide (CID 55877741) is 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide.
What is the SMILES notation for 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide?
The canonical SMILES for 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide is CC(NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide?
The InChIKey is OKLCIZOUXRRJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5/c1-12(13-3-2-4-15(9-13)22(25)26)20-18(24)14-5-6-16(17(10-14)23(27)28)21-8-7-19-11-21/h2-12H,1H3,(H,20,24).
What are the key properties of 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide?
4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide has a molecular weight of 381.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 55877741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).